ChemSpider 2D Image | N~2~-[(4-Ethoxyphenyl)sulfonyl]-N-(2-furylmethyl)-N~2~-phenylglycinamide | C21H22N2O5S

N2-[(4-Ethoxyphenyl)sulfonyl]-N-(2-furylmethyl)-N2-phenylglycinamide

  • Molecular FormulaC21H22N2O5S
  • Average mass414.475 Da
  • Monoisotopic mass414.124939 Da
  • ChemSpider ID867321

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Acetamide, 2-[[(4-ethoxyphenyl)sulfonyl]phenylamino]-N-(2-furanylmethyl)- [ACD/Index Name]
N2-[(4-Ethoxyphenyl)sulfonyl]-N-(2-furylmethyl)-N2-phenylglycinamid [German] [ACD/IUPAC Name]
N2-[(4-Ethoxyphenyl)sulfonyl]-N-(2-furylmethyl)-N2-phenylglycinamide [ACD/IUPAC Name]
N2-[(4-Éthoxyphényl)sulfonyl]-N-(2-furylméthyl)-N2-phénylglycinamide [French] [ACD/IUPAC Name]
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(furan-2-ylmethyl)acetamide
2-[(4-Ethoxy-benzenesulfonyl)-phenyl-amino]-N-furan-2-ylmethyl-acetamide
2-{[(4-ethoxyphenyl)sulfonyl]anilino}-N-(2-furylmethyl)acetamide
433238-76-7 [RN]
AC1LJNO5
AGN-PC-0JZ89L
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-988/40889396 [DBID]
BAS 03448786 [DBID]
ZINC00660524 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.604
    Molar Refractivity: 110.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 86.29
    ACD/KOC (pH 5.5): 845.97
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.29
    ACD/KOC (pH 7.4): 845.97
    Polar Surface Area: 97 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 320.0±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-013  (Modified Grain method)
    Subcooled liquid VP: 1.03E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.782
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8905 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.398E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -11.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0204
   Biowin2 (Non-Linear Model)     :   0.9794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1929  (months      )
   Biowin4 (Primary Survey Model) :   3.5372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0569
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5157
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.37E-008 Pa (1.03E-010 mm Hg)
  Log Koa (Koawin est  ): 14.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  218 
       Octanol/air (Koa) model:  59.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.6678 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.886E+004
      Log Koc:  4.689 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.841 (BCF = 69.37)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.93E+009  hours   (2.471E+008 days)
    Half-Life from Model Lake : 6.469E+010  hours   (2.696E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0114          1.84         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.56            1.3e+004     0          
     Persistence Time: 2.4e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement